GENERAL INFO

Title: 000035402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.080378869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 1.9109 0.0023 1.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2041 -60.5177 -76.8434 -2.4509 -0.0021 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -481.080410933 Eh
Zero-point correction 0.209185 Eh
Thermal correction to Energy 0.220019 Eh
Thermal correction to Enthalpy 0.220964 Eh
Thermal correction to Gibbs Free Energy 0.173283 Eh
Sum of electronic and zero-point Energies -480.871226 Eh
Sum of electronic and thermal Energies -480.860392 Eh
Sum of electronic and thermal Enthalpies -480.859447 Eh
Sum of electronic and thermal Free Energies -480.907128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 -1.8528 0.0024 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3003 -61.3800 -76.8436 -2.9599 0.0028 -0.0035

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